butyl 2-butyl-2-propan-2-ylhexanoate

C17H34O2 — CID 175170157

IUPACbutyl 2-butyl-2-propan-2-ylhexanoate
SMILESCCCCOC(=O)C(CCCC)(CCCC)C(C)C
InChIInChI=1S/C17H34O2/c1-6-9-12-17(15(4)5,13-10-7-2)16(18)19-14-11-8-3/h15H,6-14H2,1-5H3
InChIKeyJCYYEKMQPPYNHN-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.35
Rot. Bonds11

About butyl 2-butyl-2-propan-2-ylhexanoate

butyl 2-butyl-2-propan-2-ylhexanoate (PubChem CID 175170157) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is butyl 2-butyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Namebutyl 2-butyl-2-propan-2-ylhexanoate
PubChem CID175170157
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Namebutyl 2-butyl-2-propan-2-ylhexanoate
SMILESCCCCOC(=O)C(CCCC)(CCCC)C(C)C
InChIInChI=1S/C17H34O2/c1-6-9-12-17(15(4)5,13-10-7-2)16(18)19-14-11-8-3/h15H,6-14H2,1-5H3
InChIKeyJCYYEKMQPPYNHN-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
hexyl 2-butyl-2-ethyl-3-propan-2-ylhexadecanoate
CID 142796110
butyl 2-phosphoroso-2-propylpentanoate
CID 174569250
2-(aminomethyl)-2-propan-2-ylhexanoic acid
CID 106488461
3-butoxycarbonyl-3-propan-2-yl-2-propylideneheptanoic acid
CID 173483073
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
3-butoxycarbonyl-3,4-dimethylpentanoic acid
CID 126712682
2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid
CID 157049579
propan-2-yl 2-butoxycarbonyloxy-2-methylpropanoate
CID 156801074
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate
CID 141106294

Frequently Asked Questions

What is the IUPAC name of butyl 2-butyl-2-propan-2-ylhexanoate?
The IUPAC name of butyl 2-butyl-2-propan-2-ylhexanoate (CID 175170157) is butyl 2-butyl-2-propan-2-ylhexanoate.
What is the SMILES notation for butyl 2-butyl-2-propan-2-ylhexanoate?
The canonical SMILES for butyl 2-butyl-2-propan-2-ylhexanoate is CCCCOC(=O)C(CCCC)(CCCC)C(C)C.
What is the InChIKey of butyl 2-butyl-2-propan-2-ylhexanoate?
The InChIKey is JCYYEKMQPPYNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-6-9-12-17(15(4)5,13-10-7-2)16(18)19-14-11-8-3/h15H,6-14H2,1-5H3.
What are the key properties of butyl 2-butyl-2-propan-2-ylhexanoate?
butyl 2-butyl-2-propan-2-ylhexanoate has a molecular weight of 270.46 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 175170157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).